1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion (CHEBI:73005)

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CHEBI:73005 - 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion

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ChEBI Name	1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion

ChEBI ID	CHEBI:73005

ChEBI ASCII Name	1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion

Definition	A phosphatidylethanolamine 32:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	abridge

Supplier Information	ChemicalBook:CB7742028, eMolecules:507090, ZINC000032793824

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

PEF - Ideal conformer

RDKit 3D

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RDKit 3D

121120 0 0 0 0 0 0 0 0999 V2000

-3.5790 2.0640 -0.9060 C 0 0 1 0 0 0 0 0 0 0 0 0

-4.4630 0.8400 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.9350 -4.0870 3.6150 N 0 0 0 0 0 0 0 0 0 0 0 0

-3.2150 2.7120 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.9200 -3.5450 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.2770 -4.6370 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.3280 1.6330 -2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0690 1.2070 -3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.2910 1.2720 -5.1560 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0140 0.8390 -5.8780 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2360 0.9040 -7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0410 0.4720 -8.1120 C 0 0 0 0 0 0 0 0 0 0 0 0

0.8190 0.5360 -9.6250 C 0 0 0 0 0 0 0 0 0 0 0 0

2.0970 0.1040 -10.3470 C 0 0 0 0 0 0 0 0 0 0 0 0

1.8750 0.1690 -11.8590 C 0 0 0 0 0 0 0 0 0 0 0 0

3.1530 -0.2630 -12.5810 C 0 0 0 0 0 0 0 0 0 0 0 0

2.9310 -0.1980 -14.0940 C 0 0 0 0 0 0 0 0 0 0 0 0

4.2090 -0.6300 -14.8160 C 0 0 0 0 0 0 0 0 0 0 0 0

3.9870 -0.5660 -16.3280 C 0 0 0 0 0 0 0 0 0 0 0 0

5.2650 -0.9980 -17.0500 C 0 0 0 0 0 0 0 0 0 0 0 0

5.0430 -0.9330 -18.5620 C 0 0 0 0 0 0 0 0 0 0 0 0

6.3200 -1.3660 -19.2840 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.0730 2.1040 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.3260 1.1110 3.3290 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.9620 1.7580 4.6670 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2040 0.7490 5.5320 C 0 0 0 0 0 0 0 0 0 0 0 0

0.1590 1.3960 6.8700 C 0 0 0 0 0 0 0 0 0 0 0 0

0.9170 0.3880 7.7350 C 0 0 0 0 0 0 0 0 0 0 0 0

1.2810 1.0350 9.0720 C 0 0 0 0 0 0 0 0 0 0 0 0

2.0390 0.0260 9.9370 C 0 0 0 0 0 0 0 0 0 0 0 0

2.4040 0.6730 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0

3.1620 -0.3350 12.1400 C 0 0 0 0 0 0 0 0 0 0 0 0

3.5260 0.3120 13.4780 C 0 0 0 0 0 0 0 0 0 0 0 0

4.2840 -0.6960 14.3430 C 0 0 0 0 0 0 0 0 0 0 0 0

4.6480 -0.0490 15.6810 C 0 0 0 0 0 0 0 0 0 0 0 0

5.4060 -1.0580 16.5460 C 0 0 0 0 0 0 0 0 0 0 0 0

5.7700 -0.4100 17.8830 C 0 0 0 0 0 0 0 0 0 0 0 0

6.5290 -1.4190 18.7490 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.3030 1.9550 -3.5700 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.2920 3.2160 2.8970 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.3660 1.6540 -1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0

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-5.9720 -0.9020 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0

-5.1180 -1.9980 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.7550 -0.1010 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0

-4.0010 -2.4630 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0

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-5.3730 1.1480 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.7220 0.3790 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.5160 -4.8380 4.1430 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.2110 -3.4000 3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.1250 3.0200 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.5850 3.5830 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.8240 -3.1850 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.1730 -3.9540 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.9780 -5.4630 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0

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-0.2530 1.8740 -3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8180 0.1860 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1080 0.6050 -5.4320 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.5430 2.2920 -5.4430 H 0 0 0 0 0 0 0 0 0 0 0 0

0.8020 1.5060 -5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2370 -0.1810 -5.5910 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.0520 0.2370 -7.6670 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.4870 1.9250 -7.6770 H 0 0 0 0 0 0 0 0 0 0 0 0

1.8580 1.1390 -7.8360 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2930 -0.5480 -7.8250 H 0 0 0 0 0 0 0 0 0 0 0 0

0.0030 -0.1300 -9.9010 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5670 1.5570 -9.9120 H 0 0 0 0 0 0 0 0 0 0 0 0

2.9140 0.7710 -10.0710 H 0 0 0 0 0 0 0 0 0 0 0 0

2.3490 -0.9160 -10.0600 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0580 -0.4970 -12.1350 H 0 0 0 0 0 0 0 0 0 0 0 0

1.6230 1.1900 -12.1460 H 0 0 0 0 0 0 0 0 0 0 0 0

3.9700 0.4030 -12.3050 H 0 0 0 0 0 0 0 0 0 0 0 0

3.4050 -1.2840 -12.2940 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1140 -0.8650 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6790 0.8220 -14.3810 H 0 0 0 0 0 0 0 0 0 0 0 0

5.0250 0.0360 -14.5390 H 0 0 0 0 0 0 0 0 0 0 0 0

4.4600 -1.6510 -14.5290 H 0 0 0 0 0 0 0 0 0 0 0 0

3.1700 -1.2330 -16.6040 H 0 0 0 0 0 0 0 0 0 0 0 0

3.7350 0.4540 -16.6150 H 0 0 0 0 0 0 0 0 0 0 0 0

6.0810 -0.3310 -16.7740 H 0 0 0 0 0 0 0 0 0 0 0 0

5.5160 -2.0190 -16.7630 H 0 0 0 0 0 0 0 0 0 0 0 0

4.2260 -1.6000 -18.8390 H 0 0 0 0 0 0 0 0 0 0 0 0

4.7910 0.0870 -18.8490 H 0 0 0 0 0 0 0 0 0 0 0 0

6.1620 -1.3200 -20.3620 H 0 0 0 0 0 0 0 0 0 0 0 0

7.1370 -0.6990 -19.0080 H 0 0 0 0 0 0 0 0 0 0 0 0

6.5720 -2.3870 -18.9970 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.4160 0.8030 2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.9560 0.2390 3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.8730 2.0660 5.1810 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3330 2.6300 4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0

0.7050 0.4410 5.0180 H 0 0 0 0 0 0 0 0 0 0 0 0

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0.7890 2.2680 6.6920 H 0 0 0 0 0 0 0 0 0 0 0 0

1.8280 0.0800 7.2200 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2880 -0.4830 7.9120 H 0 0 0 0 0 0 0 0 0 0 0 0

0.3710 1.3430 9.5870 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9110 1.9070 8.8950 H 0 0 0 0 0 0 0 0 0 0 0 0

2.9500 -0.2810 9.4230 H 0 0 0 0 0 0 0 0 0 0 0 0

1.4100 -0.8450 10.1150 H 0 0 0 0 0 0 0 0 0 0 0 0

1.4930 0.9810 11.7900 H 0 0 0 0 0 0 0 0 0 0 0 0

3.0330 1.5450 11.0980 H 0 0 0 0 0 0 0 0 0 0 0 0

4.0720 -0.6430 11.6260 H 0 0 0 0 0 0 0 0 0 0 0 0

2.5320 -1.2060 12.3180 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6150 0.6200 13.9920 H 0 0 0 0 0 0 0 0 0 0 0 0

4.1550 1.1840 13.3000 H 0 0 0 0 0 0 0 0 0 0 0 0

5.1940 -1.0040 13.8290 H 0 0 0 0 0 0 0 0 0 0 0 0

3.6540 -1.5680 14.5210 H 0 0 0 0 0 0 0 0 0 0 0 0

3.7380 0.2580 16.1950 H 0 0 0 0 0 0 0 0 0 0 0 0

5.2780 0.8220 15.5030 H 0 0 0 0 0 0 0 0 0 0 0 0

6.3170 -1.3660 16.0310 H 0 0 0 0 0 0 0 0 0 0 0 0

4.7770 -1.9300 16.7230 H 0 0 0 0 0 0 0 0 0 0 0 0

4.8600 -0.1020 18.3980 H 0 0 0 0 0 0 0 0 0 0 0 0

6.4000 0.4610 17.7060 H 0 0 0 0 0 0 0 0 0 0 0 0

6.7880 -0.9580 19.7020 H 0 0 0 0 0 0 0 0 0 0 0 0

5.8990 -2.2910 18.9260 H 0 0 0 0 0 0 0 0 0 0 0 0

7.4390 -1.7270 18.2340 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.2890 -2.2800 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0

1 4 1 0

1 41 1 0

1 48 1 6

2 45 1 0

2 49 1 0

2 50 1 0

3 6 1 0

3 51 1 0

3 52 1 0

4 42 1 0

4 53 1 0

4 54 1 0

5 6 1 0

5 46 1 0

5 55 1 0

5 56 1 0

6 57 1 0

6 58 1 0

7 8 1 0

7 39 2 0

7 41 1 0

8 9 1 0

8 59 1 0

8 60 1 0

9 10 1 0

9 61 1 0

9 62 1 0

10 11 1 0

10 63 1 0

10 64 1 0

11 12 1 0

11 65 1 0

11 66 1 0

12 13 1 0

12 67 1 0

12 68 1 0

13 14 1 0

13 69 1 0

13 70 1 0

14 15 1 0

14 71 1 0

14 72 1 0

15 16 1 0

15 73 1 0

15 74 1 0

16 17 1 0

16 75 1 0

16 76 1 0

17 18 1 0

17 77 1 0

17 78 1 0

18 19 1 0

18 79 1 0

18 80 1 0

19 20 1 0

19 81 1 0

19 82 1 0

20 21 1 0

20 83 1 0

20 84 1 0

21 22 1 0

21 85 1 0

21 86 1 0

22 87 1 0

22 88 1 0

22 89 1 0

23 24 1 0

23 40 2 0

23 42 1 0

24 25 1 0

24 90 1 0

24 91 1 0

25 26 1 0

25 92 1 0

25 93 1 0

26 27 1 0

26 94 1 0

26 95 1 0

27 28 1 0

27 96 1 0

27 97 1 0

28 29 1 0

28 98 1 0

28 99 1 0

29 30 1 0

29100 1 0

29101 1 0

30 31 1 0

30102 1 0

30103 1 0

31 32 1 0

31104 1 0

31105 1 0

32 33 1 0

32106 1 0

32107 1 0

33 34 1 0

33108 1 0

33109 1 0

34 35 1 0

34110 1 0

34111 1 0

35 36 1 0

35112 1 0

35113 1 0

36 37 1 0

36114 1 0

36115 1 0

37 38 1 0

37116 1 0

37117 1 0

38118 1 0

38119 1 0

38120 1 0

43 47 2 0

47 44 1 6

44121 1 0

45 47 1 0

46 47 1 0

M END): 27 ms

reading 121 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

121 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C37H74NO8P

Net Charge

Average Mass

691.972

Monoisotopic Mass

691.51521

InChI

InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1

InChIKey

SLKDGVPOSSLUAI-PGUFJCEWSA-N

SMILES

[C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCC)([H])COP(OCC[NH3+])(=O)[O-]

ChEBI Ontology
Outgoing	1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion (CHEBI:73005) is a phosphatidylethanolamine 32:0 (CHEBI:71711) 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion (CHEBI:73005) is tautomer of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine (CHEBI:73127)

Incoming	1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine (CHEBI:73127) is tautomer of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion (CHEBI:73005)

IUPAC Name

2-azaniumylethyl (2R)-2,3-bis(hexadecanoyloxy)propyl phosphate

Synonyms	Sources
1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine	UniProt
1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine zwitterion	SUBMITTER
2-ammonioethyl (2R)-2,3-bis(palmitoyloxy)propyl phosphate	IUPAC
PE(16:0/16:0)	SUBMITTER

Manual Xrefs	Databases
DB01728	DrugBank
HMDB0008923	HMDB
PEF	PDBeChem
View more database links

Last Modified

25 November 2019

CHEBI:73005 - 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion

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